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ChemSpider 2D Image | 6-[(1-Methyl-1H-imidazol-2-yl)methoxy]-3-phenyl[1,2,4]triazolo[3,4-a]phthalazine | C20H16N6O

6-[(1-Methyl-1H-imidazol-2-yl)methoxy]-3-phenyl[1,2,4]triazolo[3,4-a]phthalazine

  • Molecular FormulaC20H16N6O
  • Average mass356.381 Da
  • Monoisotopic mass356.138550 Da
  • ChemSpider ID9569075

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Triazolo[3,4-a]phthalazine, 6-[(1-methyl-1H-imidazol-2-yl)methoxy]-3-phenyl- [ACD/Index Name]
6-[(1-Méthyl-1H-imidazol-2-yl)méthoxy]-3-phényl[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
6-[(1-Methyl-1H-imidazol-2-yl)methoxy]-3-phenyl[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
6-[(1-Methyl-1H-imidazol-2-yl)methoxy]-3-phenyl[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
6-(1-Methyl-1H-imidazol-2-ylmethoxy)-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
CHEMBL299210
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL299210/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.733
Molar Refractivity: 103.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 14.98
ACD/KOC (pH 5.5): 172.99
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.16
ACD/KOC (pH 7.4): 544.67
Polar Surface Area: 70 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 257.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2982
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.908 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8379
   Biowin2 (Non-Linear Model)     :   0.8803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0956
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4819 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.34E+005
      Log Koc:  5.127 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.157 (BCF = 143.6)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.073E+010  hours   (2.53E+009 days)
    Half-Life from Model Lake : 6.625E+011  hours   (2.76E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000961        2.06         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.36            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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